5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid hydrochloride

• ChemBase ID: 283200
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: c12C(C(=O)O)NCCc1c(ccc2)C.Cl
• Canonical SMILES: OC(=O)C1NCCc2c1cccc2C.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c1-7-3-2-4-9-8(7)5-6-12-10(9)11(13)14;/h2-4,10,12H,5-6H2,1H3,(H,13,14);1H
• InChIKey: IAJAHVAZBKGRDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid hydrochloride
• Synonyms: 5-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD20441765
• PubChem SID: 180668731
• PubChem CID: 54595668

CALCULATED PROPERTIES

• Acid pKa: 1.9037267
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.69577485
• LogD (pH = 7.4): -0.6992849
• Log P: -0.6958121
• Molar Refractivity: 53.4867 cm^3
• Polarizability: 20.682503 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.695

Product Information

• Purity: 95%